sim_sens_3cmpt: Parameter sweeping for a three-compartment pharmacokinetic...

In nlmixr2autoinit: Automatic Generation of Initial Estimates for Population Pharmacokinetic Modeling

Parameter sweeping for a three-compartment pharmacokinetic model

Description

Performs parameter sweeping by varying pharmacokinetic parameters in a three-compartment model under IV or oral dosing. Parameter combinations include Vc, Vp1, Vp2, Q1, Q2, CL, and Ka (oral only).

Usage

sim_sens_3cmpt(
  dat,
  sim_vc = list(mode = "manual", values = NULL),
  sim_vp = list(mode = c("auto", "manual"), values = NULL),
  sim_vp2 = list(mode = c("auto", "manual"), values = NULL),
  sim_q = list(mode = c("auto", "manual"), values = NULL, auto.strategy = c("scaled",
    "fixed")),
  sim_q2 = list(mode = c("auto", "manual"), values = NULL, auto.strategy = c("scaled",
    "fixed")),
  sim_cl = list(mode = "manual", values = NULL),
  sim_ka = list(mode = "manual", values = NULL),
  route = c("iv", "oral"),
  verbose = TRUE
)

Arguments

dat	Pharmacokinetic dataset.
sim_vc	List specifying Vc: mode: must be "manual" values: numeric vector
sim_vp	List specifying Vp1: mode: "manual" or "auto" values: numeric vector if manual
sim_vp2	List specifying Vp2: mode: "manual" or "auto" values: numeric vector if manual
sim_q	List specifying Q1: mode: "manual" or "auto" values: numeric vector if manual auto.strategy: "scaled" or "fixed" when auto
sim_q2	List specifying Q2: mode: "manual" or "auto" values: numeric vector if manual auto.strategy: "scaled" or "fixed" when auto
sim_cl	List specifying CL: mode: must be "manual" values: numeric vector
sim_ka	List specifying Ka (oral route only): mode: must be "manual" values: numeric vector
route	Dosing route, either "iv" or "oral". Default is "iv".
verbose	Logical (default = TRUE). Controls whether progress information is displayed during parameter sweeping. When TRUE, a dynamic progress bar is shown using the progressr package to indicate simulation status and elapsed time. When FALSE, progress output is suppressed and the function runs silently.

Details

The function generates a parameter grid and evaluates each combination using Fit_3cmpt_iv or Fit_3cmpt_oral. Model predictions and fit metrics are calculated for each simulation to assess parameter influence and identify optimal regions of the parameter space. Parameters can be provided manually or derived automatically.

Value

A data frame containing parameter combinations with model fit metrics.

Author(s)

Zhonghui Huang

See Also

Fit_3cmpt_iv, Fit_3cmpt_oral

Examples

out <- sim_sens_3cmpt(
  dat = Bolus_2CPT,
  sim_cl = list(mode = "manual", values = 4),
  sim_vc = list(mode = "manual", values = 50),
  sim_vp = list(mode = "auto"),
  sim_vp2 = list(mode = "auto"),
  sim_q  = list(mode = "auto", auto.strategy = "scaled"),
  sim_q2 = list(mode = "auto", auto.strategy = "scaled"),
  route = "iv",verbose=FALSE
)
head(out[out$rRMSE2==min(out$rRMSE2),])

nlmixr2autoinit documentation built on Nov. 14, 2025, 1:07 a.m.